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There are 13159 results for: content related to: A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues

  1. OOPSE: An object-oriented parallel simulation engine for molecular dynamics

    Journal of Computational Chemistry

    Volume 26, Issue 3, February 2005, Pages: 252–271, Matthew A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher J. Fennell and J. Daniel Gezelter

    Article first published online : 21 DEC 2004, DOI: 10.1002/jcc.20161

  2. On the structure of the inverse kinematics map of a fragment of protein backbone

    Journal of Computational Chemistry

    Volume 29, Issue 1, 15 January 2008, Pages: 50–68, R. J. Milgram, Guanfeng Liu and J. C. Latombe

    Article first published online : 24 MAY 2007, DOI: 10.1002/jcc.20755

  3. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

    Journal of Computational Chemistry

    Volume 29, Issue 16, December 2008, Pages: 2722–2736, N. Flocke and V. Lotrich

    Article first published online : 21 MAY 2008, DOI: 10.1002/jcc.21018

  4. Multigrid solver for the reference interaction site model of molecular liquids theory

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1982–1992, Volodymyr P. Sergiievskyi, Wolfgang Hackbusch and Maxim V. Fedorov

    Article first published online : 31 MAR 2011, DOI: 10.1002/jcc.21783

  5. A comparative study of molecular dynamics in Cartesian and in internal coordinates: Dynamical instability in the latter caused by nonlinearity of the equations of motion

    Journal of Computational Chemistry

    Volume 28, Issue 6, 30 April 2007, Pages: 1107–1118, Sang-Ho Lee, Kim Palmo and Samuel Krimm

    Article first published online : 5 FEB 2007, DOI: 10.1002/jcc.20627

  6. You have free access to this content
    Why does electron sharing lead to covalent bonding? A variational analysis

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 391–410, Klaus Ruedenberg and Michael W. Schmidt

    Article first published online : 1 DEC 2006, DOI: 10.1002/jcc.20553

  7. You have free access to this content
    Bond order and valence indices: A personal account

    Journal of Computational Chemistry

    Volume 28, Issue 1, 15 January 2007, Pages: 204–221, I. Mayer

    Article first published online : 26 OCT 2006, DOI: 10.1002/jcc.20494

  8. Multibaric–multithermal ensemble molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 27, Issue 3, February 2006, Pages: 379–395, Hisashi Okumura and Yuko Okamoto

    Article first published online : 28 DEC 2005, DOI: 10.1002/jcc.20351

  9. On the efficient evaluation of Fourier patterns for nanoparticles and clusters

    Journal of Computational Chemistry

    Volume 27, Issue 9, 15 July 2006, Pages: 995–1008, Antonio Cervellino, Cinzia Giannini and Antonietta Guagliardi

    Article first published online : 17 APR 2006, DOI: 10.1002/jcc.20407

  10. Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations

    Journal of Computational Chemistry

    Volume 30, Issue 12, September 2009, Pages: 1799–1815, Séverine Queyroy, Haruki Nakamura and Ikuo Fukuda

    Article first published online : 17 DEC 2008, DOI: 10.1002/jcc.21181

  11. Electrostatic energies and forces computed without explicit interparticle interactions: A linear time complexity formulation

    Journal of Computational Chemistry

    Volume 26, Issue 8, June 2005, Pages: 755–787, Robert J. Petrella and Martin Karplus

    Article first published online : 30 MAR 2005, DOI: 10.1002/jcc.20197

  12. Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination

    Journal of Computational Chemistry

    Volume 33, Issue 14, 30 May 2012, Pages: 1304–1320, Peter Deglmann and Stephan Schenk

    Article first published online : 20 MAR 2012, DOI: 10.1002/jcc.22961

  13. The GROMOS software for biomolecular simulation: GROMOS05

    Journal of Computational Chemistry

    Volume 26, Issue 16, December 2005, Pages: 1719–1751, Markus Christen, Philippe H. Hünenberger, Dirk Bakowies, Riccardo Baron, Roland Bürgi, Daan P. Geerke, Tim N. Heinz, Mika A. Kastenholz, Vincent Kräutler, Chris Oostenbrink, Christine Peter, Daniel Trzesniak and Wilfred F. van Gunsteren

    Article first published online : 6 OCT 2005, DOI: 10.1002/jcc.20303

  14. Accurate and fast algorithm of the molecular incomplete gamma function with a complex argument

    Journal of Computational Chemistry

    Volume 25, Issue 5, 15 April 2004, Pages: 739–748, Kazuhiro Ishida

    Article first published online : 11 FEB 2004, DOI: 10.1002/jcc.20002

  15. You have free access to this content
    New functionalities in the GROMOS biomolecular simulation software

    Journal of Computational Chemistry

    Volume 33, Issue 3, 30 January 2012, Pages: 340–353, Anna-Pitschna E. Kunz, Jane R. Allison, Daan P. Geerke, Bruno A. C. Horta, Philippe H. Hünenberger, Sereina Riniker, Nathan Schmid and Wilfred F. van Gunsteren

    Article first published online : 11 NOV 2011, DOI: 10.1002/jcc.21954

  16. Quantum correction to the pair distribution function

    Journal of Computational Chemistry

    Volume 28, Issue 11, August 2007, Pages: 1865–1882, V. A. Levashov, S. J. L. Billinge and M. F. Thorpe

    Article first published online : 2 APR 2007, DOI: 10.1002/jcc.20713

  17. Fourier transform general formula for systematic potentials

    Journal of Computational Chemistry

    Volume 33, Issue 9, 5 April 2012, Pages: 924–936, Kazuhiro Ishida

    Article first published online : 1 FEB 2012, DOI: 10.1002/jcc.22913

  18. Commentaries on quantum similarity (1): Density gradient quantum similarity

    Journal of Computational Chemistry

    Volume 31, Issue 11, August 2010, Pages: 2195–2212, Ramon Carbó-Dorca and Luz Dary Mercado

    Article first published online : 24 MAR 2010, DOI: 10.1002/jcc.21510

  19. A hierarchical algorithm for fast debye summation with applications to small angle scattering

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 1981–1996, Nail A. Gumerov, Konstantin Berlin, David Fushman and Ramani Duraiswami

    Article first published online : 18 JUN 2012, DOI: 10.1002/jcc.23025

  20. Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: 2250–2275, An Ghysels, Benjamin T. Miller, Frank C. Pickard IV and Bernard R. Brooks

    Article first published online : 3 SEP 2012, DOI: 10.1002/jcc.23076